(1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 367386
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H21N5OS/c1-11-4-17-15(19-11)16(22)21-6-12-2-3-14(21)8-20(5-12)7-13-9-23-10-18-13/h4,9-10,12,14H,2-3,5-8H2,1H3,(H,17,19)/t12-,14+/m0/s1
• InChIKey: BFUQMHOXFLTYNP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.234925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61805874
• LogD (pH = 7.4): 0.47523823
• Log P: 0.5436268
• 摩尔折射率: 89.1236 cm^3
• 极化性: 33.958775 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.88
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3